options

Executable Output


* Info: Detected 2 Lprof instances in o404: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting

* Info: Selecting the 'perf-high-ppn' engine for node o404

* Info: Process launched (host o404, process 358719)
* Info: Process launched (host o404, process 358718)Fri Apr 26 22:45:15 2024: Starting Initialization


Mini-Application Name    : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
  hostname: o404
  kernel name: 'Linux'
  kernel release: '4.18.0-477.27.1.el8_8.x86_64'
  processor: 'x86_64'
Build:
  CC: '/opt/intel/oneapi/mpi/2021.12/bin/mpiicc'
  compiler version: 'unknown'
  CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -flto -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
  LDFLAGS: ' '
  using MPI: true
  Threading: OpenMP (56 threads) 
  Double Precision: true
Run Date/Time: 2024-04-26, 22:45:15

Command Line Parameters:
  doeam: 0
  potDir: pots
  potName: Cu_u6.eam
  potType: funcfl
  nx: 100
  ny: 100
  nz: 100
  xproc: 2
  yproc: 1
  zproc: 1
  Lattice constant: -1 Angstroms
  nSteps: 100
  printRate: 10
  Time step: 1 fs
  Initial Temperature: 600 K
  Initial Delta: 0 Angstroms

Simulation data: 
  Total atoms        : 4000000
  Min global bounds  : [   0.0000000000,   0.0000000000,   0.0000000000 ]
  Max global bounds  : [ 361.5000000000, 361.5000000000, 361.5000000000 ]

Decomposition data: 
  Processors         :      2,     1,     1
  Local boxes        :     31,    62,    62 =   119164
  Box size           : [   5.8306451613,   5.8306451613,   5.8306451613 ]
  Box factor         : [   1.0074548875,   1.0074548875,   1.0074548875 ] 
  Max Link Cell Occupancy: 32 of 64

Potential data: 
  Potential type   : Lennard-Jones
  Species name     : Cu
  Atomic number    : 29
  Mass             : 63.55 amu
  Lattice Type     : FCC
  Lattice spacing  : 3.615 Angstroms
  Cutoff           : 5.7875 Angstroms
  Epsilon          : 0.167 eV
  Sigma            : 2.315 Angstroms


Initial energy : -1.166063303464, atom count : 4000000 

Fri Apr 26 22:45:16 2024: Initialization Finished

Fri Apr 26 22:45:16 2024: Starting simulation

#                                                                                         Performance
#  Loop   Time(fs)       Total Energy   Potential Energy     Kinetic Energy  Temperature   (us/atom)     # Atoms
      0       0.00    -1.166063303464    -1.243619295064     0.077555991600     600.0000     0.0000      4000000
     10      10.00    -1.166059650500    -1.233157709949     0.067098059449     519.0938     0.1033      4000000
     20      20.00    -1.166048438416    -1.208183014318     0.042134575902     325.9677     0.1056      4000000
     30      30.00    -1.166037590737    -1.186586197151     0.020548606414     158.9711     0.1045      4000000
     40      40.00    -1.166042093134    -1.183625399859     0.017583306724     136.0305     0.1040      4000000
     50      50.00    -1.166051684893    -1.193713710258     0.027662025365     214.0030     0.1036      4000000
     60      60.00    -1.166054646931    -1.202662201513     0.036607554582     283.2087     0.1036      4000000
     70      70.00    -1.166052143011    -1.204911990844     0.038859847833     300.6332     0.1037      4000000
     80      80.00    -1.166048803912    -1.203635015020     0.037586211108     290.7799     0.1037      4000000
     90      90.00    -1.166048006780    -1.203820491599     0.037772484818     292.2210     0.1036      4000000
    100     100.00    -1.166049793504    -1.206862845060     0.040813051556     315.7439     0.1039      4000000
Fri Apr 26 22:45:37 2024: Ending simulation



Simulation Validation:
  Initial energy  : -1.166063303464
  Final energy    : -1.166049793504
  eFinal/eInitial : 0.999988
  Final atom count : 4000000, no atoms lost


Timings for Rank 0
        Timer        # Calls    Avg/Call (s)   Total (s)    % Loop
___________________________________________________________________
total                      1      21.3808       21.3808      102.84
loop                       1      20.7897       20.7897      100.00
timestep                  10       2.0789       20.7891      100.00
  position               100       0.0056        0.5647        2.72
  velocity               200       0.0050        1.0000        4.81
  redistribute           101       0.0891        8.9983       43.28
    atomHalo             101       0.0519        5.2434       25.22
  force                  101       0.0989        9.9841       48.02
commHalo                 303       0.0123        3.7248       17.92
commReduce                39       0.0101        0.3938        1.89

Timing Statistics Across 2 Ranks:
        Timer        Rank: Min(s)       Rank: Max(s)      Avg(s)    Stdev(s)
_____________________________________________________________________________
total                0:   21.3808       1:   21.3816     21.3812      0.0004
loop                 0:   20.7897       1:   20.7897     20.7897      0.0000
timestep             0:   20.7891       1:   20.7894     20.7893      0.0001
  position           0:    0.5647       1:    0.5648      0.5647      0.0001
  velocity           0:    1.0000       1:    1.0343      1.0172      0.0171
  redistribute       1:    5.8423       0:    8.9983      7.4203      1.5780
    atomHalo         1:    2.1137       0:    5.2434      3.6785      1.5649
  force              0:    9.9841       1:   13.4957     11.7399      1.7558
commHalo             1:    0.6279       0:    3.7248      2.1763      1.5485
commReduce           1:    0.0020       0:    0.3938      0.1979      0.1959

---------------------------------------------------
 Average atom update rate:       0.10 us/atom/task
---------------------------------------------------


---------------------------------------------------
 Average all atom update rate:   0.05 us/atom
---------------------------------------------------


---------------------------------------------------
 Average atom rate:             19.24 atoms/us
---------------------------------------------------

Fri Apr 26 22:45:37 2024: CoMD Ending


* Info: Process finished (host o404, process 358719)
* Info: Process finished (host o404, process 358718)

Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0

To display your profiling results:
###########################################################################################################################################################################################################
#    LEVEL    |     REPORT     |                                                                                 COMMAND                                                                                  #
###########################################################################################################################################################################################################
#  Functions  |  Cluster-wide  |  maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0      #
#  Functions  |  Per-node      |  maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0  #
#  Functions  |  Per-process   |  maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0  #
#  Functions  |  Per-thread    |  maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0  #
#  Loops      |  Cluster-wide  |  maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0      #
#  Loops      |  Per-node      |  maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0  #
#  Loops      |  Per-process   |  maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0  #
#  Loops      |  Per-thread    |  maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0  #
###########################################################################################################################################################################################################

×